ADL: local search

wei wei dgwei20032000 at yahoo.com.cn
Thu Jan 10 19:18:57 PST 2008


Dear all:

        I want to carry out a minimization by autodock3 for the conformation that i got with  GALS, so i select "local search", but after i run the job, the result  conformations have bad docked energy, and the result conformations are totally different with the initial conformation. The parameters are as followed:
rmstol 2.0                           # cluster_tolerance/A
extnrg 1000.0                        # external grid energy
e0max 0.0 10000                      # max initial energy; max number of retries
sw_max_its 500                       # iterations of Solis & Wets local search
sw_max_succ 4                        # consecutive successes before changing 
sw_max_fail 4                        # consecutive failures before changing rho
sw_rho 1.0                           # size of local search space to sample
sw_lb_rho 0.01                       # lower bound on rho
ls_search_freq 0.06                  # probability of performing local search on individual
set_sw1                              # set the above Solis & Wets parameters
do_local_only 200                    # do this many LS runs
analysis                             # perform a ranked cluster analysis

    can you tell me where i made a mistake?

   Thanks!



       
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